GENERAL INFO

Title: 000195456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1138.24548549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8260 0.0476 0.8001 10.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9773 -126.0459 -128.6173 6.9773 14.7719 13.3041

JOB |

Energies

Energy Value Units
SCF Done: -1138.24554068 Eh
Zero-point correction 0.336774 Eh
Thermal correction to Energy 0.359283 Eh
Thermal correction to Enthalpy 0.360228 Eh
Thermal correction to Gibbs Free Energy 0.284493 Eh
Sum of electronic and zero-point Energies -1137.908766 Eh
Sum of electronic and thermal Energies -1137.886257 Eh
Sum of electronic and thermal Enthalpies -1137.885313 Eh
Sum of electronic and thermal Free Energies -1137.961048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8150 0.2716 -0.9042 10.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9758 -140.2874 -114.9643 6.6705 -15.4439 -1.0407

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